2-[(E)-3-Phenylprop-2-enoxy]-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxane-3,4,5-triol
PubChem CID: 13377218
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| Compound Synonyms | 2-(3-phenylprop-2-enoxy)-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxane-3,4,5-triol, LS-14812, 2-[(E)-3-Phenylprop-2-enoxy]-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxane-3,4,5-triol |
|---|---|
| Topological Polar Surface Area | 158.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 540.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[(E)-3-phenylprop-2-enoxy]-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxane-3,4,5-triol |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | -2.0 |
| Is Pains | False |
| Molecular Formula | C20H28O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RINHYCZCUGCZAJ-QPJJXVBHSA-N |
| Fcsp3 | 0.6 |
| Rotatable Bond Count | 7.0 |
| Compound Name | 2-[(E)-3-Phenylprop-2-enoxy]-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 428.168 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 428.168 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 428.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -0.9285908000000004 |
| Inchi | InChI=1S/C20H28O10/c21-12-9-28-19(17(25)14(12)22)29-10-13-15(23)16(24)18(26)20(30-13)27-8-4-7-11-5-2-1-3-6-11/h1-7,12-26H,8-10H2/b7-4+ |
| Smiles | C1C(C(C(C(O1)OCC2C(C(C(C(O2)OC/C=C/C3=CC=CC=C3)O)O)O)O)O)O |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rhodiola Rosea (Plant) Rel Props:Source_db:cmaup_ingredients